2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile

C25H23F2N7O — CID 135326419

IUPAC2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc(F)c4nn(C)cc4c3)c2C)C1
InChIInChI=1S/C25H23F2N7O/c1-14-22(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)20(26)9-15)34(14)19-8-17-12-32(3)31-23(17)21(27)10-19/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1
InChIKeyRXAQWSKYHDIFMX-SFHVURJKSA-N
MW475.50 g/mol
LogP3.32
Rot. Bonds4

About 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile

2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile (PubChem CID 135326419) has the molecular formula C25H23F2N7O and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
PubChem CID135326419
Molecular FormulaC25H23F2N7O
Molecular Weight475.50 g/mol
Exact Mass475.19
IUPAC Name2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile
SMILESCN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc(F)c4nn(C)cc4c3)c2C)C1
InChIInChI=1S/C25H23F2N7O/c1-14-22(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)20(26)9-15)34(14)19-8-17-12-32(3)31-23(17)21(27)10-19/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1
InChIKeyRXAQWSKYHDIFMX-SFHVURJKSA-N
XLogP3.32
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-(2,3-dimethylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 166907720
4-[1-(3-chloro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 135326438
2-fluoro-4-[3-[2-(7-fluoro-2-methylindazol-5-yl)ethyl]-4-methyl-5-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]-3H-pyrrol-2-yl]benzonitrile
CID 144991285
4-[1-(3-chloro-2,6-dimethylindazol-5-yl)-5-methyl-4-[(3R)-3-(methylamino)piperidine-1-carbonyl]imidazol-2-yl]-2-fluorobenzonitrile
CID 138745760
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745506
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-1-(2-methylindazol-6-yl)-5-(trifluoromethyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745808
[1-(3,7-difluoro-2-methylindazol-5-yl)-2-(3-fluoro-4-isocyanophenyl)-5-methylimidazol-4-yl]-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 140909848
4-[4-[(3R)-3-aminopiperidine-1-carbonyl]-5-chloro-1-(2-methylindazol-6-yl)imidazol-2-yl]-2-fluorobenzonitrile
CID 118642934
[2-(3-fluoro-4-isocyanophenyl)-1-(4-methoxyphenyl)-5-methylimidazol-4-yl]-[(3S)-3-(methylamino)pyrrolidin-1-yl]methanone
CID 140909914
2-fluoro-4-[1-(3-fluoro-2,6-dimethylindazol-5-yl)-5-methyl-4-(3-propan-2-ylpyrrolidine-1-carbonyl)imidazol-2-yl]benzonitrile
CID 144991195
4-[4-[(3S)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138745416
4-[4-[(3R)-3-aminopyrrolidine-1-carbonyl]-5-chloro-1-(3-fluoro-4-methoxyphenyl)imidazol-2-yl]-2-fluorobenzonitrile
CID 138746211

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The IUPAC name of 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile (CID 135326419) is 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile is CN[C@H]1CCN(C(=O)c2nc(-c3ccc(C#N)c(F)c3)n(-c3cc(F)c4nn(C)cc4c3)c2C)C1.
What is the InChIKey of 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
The InChIKey is RXAQWSKYHDIFMX-SFHVURJKSA-N. The full InChI is InChI=1S/C25H23F2N7O/c1-14-22(25(35)33-7-6-18(13-33)29-2)30-24(15-4-5-16(11-28)20(26)9-15)34(14)19-8-17-12-32(3)31-23(17)21(27)10-19/h4-5,8-10,12,18,29H,6-7,13H2,1-3H3/t18-/m0/s1.
What are the key properties of 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile?
2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile has a molecular weight of 475.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(7-fluoro-2-methylindazol-5-yl)-5-methyl-4-[(3S)-3-(methylamino)pyrrolidine-1-carbonyl]imidazol-2-yl]benzonitrile is sourced from PubChem (CID 135326419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).